Solid State Communications最新文献

{"title":"Spin-polarized photogalvanic effect in Si9C15 induced by C vacancies","authors":"Jingan Zou ,&nbsp;Pinglan Yan ,&nbsp;Zhentao Fu ,&nbsp;Shifang Li ,&nbsp;ZhiXiong Qi ,&nbsp;Tao Ouyang ,&nbsp;Chaoyu He ,&nbsp;Jin Li ,&nbsp;Chao Tang ,&nbsp;Jianxin Zhong","doi":"10.1016/j.ssc.2025.116160","DOIUrl":"10.1016/j.ssc.2025.116160","url":null,"abstract":"<div><div>The spin-polarized photogalvanic effect in two-dimensional spin semiconductors has garnered considerable attention in recent years. Here, we study the spin-polarized photocurrent of the device based on monolayer Si₉C₁₅ with carbon vacancy systematically. Due to the vacancy, monolayer Si₉C₁₅ exhibits magnetic properties, and the spin-polarized photocuurent can be generated. Furthermore, it is found that the photocurrent could be efficiently adjusted by the polarization angles and the photon energy of polarized light. Especially, the fully spin-polarized current can be generated when the photon energy is 0.9–1.1 eV and pure spin current can be generated at many photon energies. These results suggest that the C-defective Si₉C₁₅ is a promising spintronic material.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116160"},"PeriodicalIF":2.4,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119330","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Diversity of heterophase structures in solid solutions containing (Bi, Me)FeO3 (Me = Nd or Y)","authors":"Vitaly Yu. Topolov","doi":"10.1016/j.ssc.2025.116158","DOIUrl":"10.1016/j.ssc.2025.116158","url":null,"abstract":"<div><div>The paper reports results of a comparative study on heterophase multiferroic 0.7Bi_1-<em>x</em>Nd_<em>x</em>FeO₃ – 0.3PbTiO₃ and 0.65Bi_1-<em>y</em>Y_<em>y</em>FeO₃ – 0.35BaTiO₃ solid solutions (<em>x</em> = 0.05–0.20, <em>y</em> = 0–0.02) where tetragonal <em>P</em>4<em>mm</em> and rhombohedral <em>R</em>3<em>c</em> phases coexist. For both the systems of solid solutions, links ‘domain types – heterophase structures – phase content’ have been studied within the framework of a model that contains vast regions of the coexisting phases and thin interlayers that separate these regions. Planar interfaces between the coexisting phases and between the heterophase regions and interlayers are elastically matched and obey conditions for a complete stress relief at variations of volume fractions of specific non-180° domain types at <em>x</em> = const or <em>y</em> = const. A volume fraction <em>v</em>_<em>R</em> of the rhombohedral phase is evaluated for two versions of the heterophase structures (with 4–6 domain types), and results on <em>v</em>_<em>R</em> are consistent with experimental data. The rhombohedral phase split into the 71° (109°) domains with equal volume fractions favours the complete stress relief and effective domain-wall displacements that lead to a large piezoelectric coefficient <em>d</em>₃₃ in heterophase samples. A changed (extrapolated) lattice parameter <em>c</em> in the rhombohedral phase of 0.7Bi_0.80Nd_0.20FeO₃ – 0.3PbTiO₃ leads to a better agreement between the calculated and experimental <em>v</em>_<em>R</em> values.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116158"},"PeriodicalIF":2.4,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The role of transition metal substitution on the electronic and nesting properties of BaTGe3 (T = Pd, Rh)","authors":"H.Y. Uzunok ,&nbsp;S. Yıldız ,&nbsp;H.M. Tütüncü ,&nbsp;S. Baǧcı","doi":"10.1016/j.ssc.2025.116125","DOIUrl":"10.1016/j.ssc.2025.116125","url":null,"abstract":"<div><div>We investigate how the transition-metal site (T = Pd, Rh) tunes the electronic structure and Fermi-surface nesting in non-centrosymmetric BaTGe3(T=Pd,Rh) compounds using density-functional theory without and with spin–orbit coupling (SOC) via fully-relativistic datasets. The electronic band structures reveal multi-band metallicity in both compounds with dominant T-4d and Ge-4p character near the Fermi energy level. Including spin–orbit coupling(SOC) refines splittings and redistributes spectral weight. BaPdGe<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> exhibits stronger, broader-peaked nesting than BaRhGe<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>; SOC slightly lowers peak intensities and shifts preferred <span><math><mi>q</mi></math></span>’s without altering overall topology. Charge-density maps across several planes indicate more directional Rh–Ge bonding than Pd–Ge, and SOC effects are more visible in BaRhGe<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Our results clarify how 4d chemistry and SOC fine-tune Fermiology in BaTGe<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, providing guidance for future ARPES/transport probes and nesting-related instabilities.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116125"},"PeriodicalIF":2.4,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation on structural, mechanical and thermophysical properties of Ni3Ti, Ni3Zr, and ternary Ni3(Ti1-xZrx) intermediate compounds","authors":"Dhvani Patel ,&nbsp;C. Arun ,&nbsp;S.K. Chaudhury ,&nbsp;K. Santhy","doi":"10.1016/j.ssc.2025.116157","DOIUrl":"10.1016/j.ssc.2025.116157","url":null,"abstract":"<div><div>The intermetallic compounds, such as Ni₃Ti and its variants, play an important role in retaining the mechanical properties of Ni-based superalloys at high temperatures. The thermophysical properties of Ni₃Ti intermetallic compounds may be further enhanced by substituting Ti with other alloying elements. One such element is Zr, which has reasonable solubility in the Ni₃Ti intermetallic phase. As per the phase diagram, the Ni-Ti-Zr system exhibits a two-phase region consisting of Ni₃Ti-D0₂₄ and Ni₃Zr-D0₁₉ structures beyond the solubility limit of Zr. However, the presence of the ternary intermediate compound Ni₃(Ti_1-xZr_x) in the R phase structure beyond the solubility limit at temperatures above 900 or 1300 °C has also been reported. This study focuses on the stability of ternary intermediate compound in the closed-packed structures, such as L1₂, D0_a, D0₂₂, D0₂₄, D0₁₉, and R phase, using first-principles calculations. The energy of formation, cohesive energy, and enthalpy of mixing of the chosen binary and ternary structures were calculated and compared with the available literature data. The density functional theory (DFT) calculations show that the Ni₃(Ti_0.67Zr_0.33)-D0₂₄ phase is the most stable structure followed by Ni₃(Ti_0.67Zr_0.33)-R phase at 0 K. The calculated mechanical properties of stable binaries and proposed ternaries show that Ni₃Ti-D0₂₄ and Ni₃(Ti_0.67Zr_0.33)-D0₂₄ have relatively higher modulus, hardness, and ductility compared to various structures of Ni₃Zr and Ni₃(Ti_0.67Zr_0.33)-R phase, respectively. In contrast, the thermophysical properties, such as Debye temperature and thermal conductivity of Ni₃(Ti_0.67Zr_0.33)-R phase are higher than those of Ni₃(Ti_0.67Zr_0.33)-D0₁₉ structure.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116157"},"PeriodicalIF":2.4,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107086","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Giant enhancement of magnetoresistance change and anomalous Landau-level filling in a harmonic two-subband system","authors":"C. Golz ,&nbsp;A. Aleksandrova ,&nbsp;K. Biermann ,&nbsp;H. Weidlich ,&nbsp;W.T. Masselink ,&nbsp;Y. Takagaki","doi":"10.1016/j.ssc.2025.116147","DOIUrl":"10.1016/j.ssc.2025.116147","url":null,"abstract":"<div><div>The resistance of a quasi-two-dimensional electron gas in an InAs quantum-well structure is observed to change gigantically at high magnetic fields. The magnetoresistance amplitude at a temperature of 4.2 K is, at least, up to 5 <span><math><mo>×</mo></math></span> 10⁵ % for the quantum transport mediated by Landau levels and up to 5 <span><math><mo>×</mo></math></span> 10⁴ % even without relying on the quantum effect directly. The resistance change becomes enormous when the excited-state subband as well as the ground-state subband are below the Fermi level with realizing a specific ratio of 3/2 between the electron concentrations in the two subbands. The quantum Hall states appear in this situation at odd integer values of the filling factor for the spin-degenerate Landau levels of the ground-state subband, i.e., when the top-most occupied Landau level seems to be half-filled. Alternatively, the Berry phase may indicated to be <span><math><mi>π</mi></math></span> if the filling factor is reassigned to be even integers to interpret the quantum Hall states to occur at complete fillings of the occupied Landau levels.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116147"},"PeriodicalIF":2.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107088","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The influence of different carbon doping concentrations on the thermoelectric properties of GaN: A first-principles investigation","authors":"Boyang Huang ,&nbsp;Hui Liao ,&nbsp;Chunyan Song ,&nbsp;Ningxuan Yang ,&nbsp;Rui Wang ,&nbsp;Zihan Huang ,&nbsp;Jiaming Qi ,&nbsp;Tingting Song","doi":"10.1016/j.ssc.2025.116149","DOIUrl":"10.1016/j.ssc.2025.116149","url":null,"abstract":"<div><div>The electronic and thermoelectric properties of carbon-doped gallium nitride (GaN) were systematically investigated via first-principles calculations to elucidate the role of doping concentration. Results indicate that carbon doping induces p-type semiconductor behavior, with the valence band maximum (VBM) dominated by hybridized p-electron states of C, Ga, and N. Increasing carbon concentration enhances the contribution of C(p) orbitals to the VBM while reducing the band-gap, leading to improved electrical conductivity. However, thermoelectric analysis reveals a significant decline in both the Seebeck coefficient and power factor (PF) at higher doping levels. This trade-off arises from carrier scattering effects and Fermi level shifts toward the conduction band, which diminish thermoelectric efficiency despite enhanced conductivity. These findings provide critical insights into optimizing carbon doping strategies for GaN-based thermoelectric applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116149"},"PeriodicalIF":2.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polypyrrole, Zinc oxide, and Nickel oxide ternary nanocomposite: Synthesis, characterization, and photocatalytic activity on methylene blue, and methyl orange dye","authors":"R. Revathi ,&nbsp;R. Shanmugam ,&nbsp;S. Latha ,&nbsp;P. Mounica ,&nbsp;G. Arivazhagan","doi":"10.1016/j.ssc.2025.116159","DOIUrl":"10.1016/j.ssc.2025.116159","url":null,"abstract":"<div><div>Polypyrrole (PPy) grafted n-type ZnO, and p-type NiO (ZnO/NiO) heterojunction based ternary ZnO/NiO@PPy nanocomposite (ZNP NC) has been synthesized and characterized by XRD, FTIR, Raman, FESEM, EDAX/EDS, XPS, BET and UV–Vis-DRS analyses. The Debey-Scherrer crystallite size (D) value of the nanomaterials agrees well with the size-strain plot value (D_SSP) while D_UDM value obtained by the uniform deformation model (UDM) of Williamson-Hall approach is found to be significantly small. The photocatalytic performance of the synthesized nanomaterials using visible light has been studied for the decolourization of Methylene Blue (MB) and Methyl Orange (MO) dyes. When compared with the PPy, ZnO, and NiO nanomaterials, the ZNP NC exhibits the superior performance, and almost complete photodegradation towards MB dye with a degradation efficiency of 97 % in a period of 75 min while moderate efficiency (61 %) for MO dye under identical experimental conditions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116159"},"PeriodicalIF":2.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Designing of acceptors for organic solar cells, chemical space generation and power conversion efficiency prediction","authors":"Mudassir Hussain Tahir ,&nbsp;Muhammad Haroon ,&nbsp;Sumaira Naeem ,&nbsp;Naflaa A. Aldawsari ,&nbsp;Safaa N. Abdou ,&nbsp;Mohamed M. Ibrahim","doi":"10.1016/j.ssc.2025.116154","DOIUrl":"10.1016/j.ssc.2025.116154","url":null,"abstract":"<div><div>Performance of organic photovoltaics (OPVs) strongly depend on the small molecule acceptors (SMAs). SMAs with unfused backbones can lead to commercialization of OPVs. These SMAs can be synthesized with relatively ease. Machine learning (ML) models are employed to predict the performance of OPV devices. A database of unfused SMAs is established, and their performance is forecasted using pre-trained ML models. Chemical fingerprints (Morgan Fingerprints) are employed for structural comparison, and cluster plots and heatmaps are used to evaluate the chemical similarity of the created SMAs. Furthermore, the feasibility of synthesizing SMAs is evaluated, majority of selected candidates are deemed to be easily synthesizable.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116154"},"PeriodicalIF":2.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study by DFT and AIMD: Structural, mechanic, electronic and thermodynamic properties of AZrF6 for application solid electrolyte","authors":"Zakaria EL Fatouaki ,&nbsp;El Mustapha Hrida ,&nbsp;Abderrahim Jabar ,&nbsp;Abdellah Tahiri ,&nbsp;Mohamed Idiri","doi":"10.1016/j.ssc.2025.116155","DOIUrl":"10.1016/j.ssc.2025.116155","url":null,"abstract":"<div><div>This study presents a comprehensive investigation of the stability, mechanical, electronic, thermodynamic, phonon, and fluoride ion migration properties of AZrF₆ (A = Mg, Ca) electrolyte materials through calculations based on first-principles calculations alongside first-principles molecular dynamics (AIMD). Geometry optimization and strain energy analysis confirm the cubic stability of the compounds, while the dynamic and thermal stability of both materials are also confirmed by phonon and molecular dynamics simulations. Elastic property analysis reveals mechanical stability, notable ductility, and high stiffness. Both MgZrF₆ and CaZrF₆ exhibit wide band gaps of 6.856 eV and 6.908 eV, respectively, indicating insulating behavior. Thermodynamic analyses suggest significant thermal energy storage potential for these materials under varying temperatures. The calculated fluoride ion migration barriers are 0.464 eV for MgZrF₆ and 0.343 eV for CaZrF₆, highlighting the lower energy required for ion migration in CaZrF₆. Ionic conductivity values at 300 K, 1.097 × 10⁻⁴ S/cm for MgZrF₆ and 9.722 × 10⁻³ S/cm for CaZrF₆, demonstrate their suitability for solid electrolyte applications. AIMD simulations further highlight the thermal stability of these compounds. These findings underline the potential of AZrF₆ compounds to serve as solid electrolytes, offering a pathway to enhance efficiency and cost-effectiveness in energy storage systems.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116155"},"PeriodicalIF":2.4,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of the high-temperature thermoelectric performance of bulk TlX (X = Se, S) monochalcogenides for energy conversion applications","authors":"Mounaim Bencheikh,&nbsp;Zakariae Darhi,&nbsp;Larbi El farh","doi":"10.1016/j.ssc.2025.116150","DOIUrl":"10.1016/j.ssc.2025.116150","url":null,"abstract":"<div><div>The structural, electronic, mechanical and thermoelectric characteristics of tetragonal TlSe and TlS monochalcogenides are examined using density functional theory (DFT). The electronic band structures, calculated using the modified Becke–Johnson exchange potential within the generalized gradient functional (GGA-mBJ), reveal indirect band gaps of 0.49 eV for TlSe and 0.87 eV for TlS. These results are consistent with experimental findings. Phonon spectrum analysis and mechanical property evaluations demonstrate that both materials are dynamically and mechanically stable, ductile, anisotropic, and exhibit enhanced rigidity along the c-axis. The thermal properties reveal an intrinsically low lattice thermal conductivity, estimated at 0.337 <span><math><mrow><mi>W</mi><mo>.</mo><msup><mi>K</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo>.</mo><msup><mi>m</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> for TlSe and 0.548 <span><math><mrow><mi>W</mi><mo>.</mo><msup><mi>K</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><mo>.</mo><msup><mi>m</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> for TlS at 300 K, which can be attributed to pronounced anharmonic effects and substantial phonon scattering. Thermoelectric transport characteristics, calculated using Boltzmann transport Equation (BTE), show that these materials possess promising Seebeck coefficients, electrical conductivities, and power factors. Notably, the electronic thermal conductivity increases with temperature and becomes more significant under p-type doping. A maximum figure of merit (ZT) of 0.24 is obtained for TlSe at 700 K, and 0.39 for TlS at 600 K, underscoring their potential as promising candidates for elevated-temperature thermoelectric applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"405 ","pages":"Article 116150"},"PeriodicalIF":2.4,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}